3-[(4-methoxyphenyl)methyl]-1-methyl-8-({4-[methyl(phenyl)amino]phenyl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 660631
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C)C
• InChI: InChI=1S/C30H34N4O3/c1-31(25-7-5-4-6-8-25)26-13-9-23(10-14-26)21-33-19-17-30(18-20-33)28(35)34(29(36)32(30)2)22-24-11-15-27(37-3)16-12-24/h4-16H,17-22H2,1-3H3
• InChIKey: IZZHXBLQZWETSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-({4-[methyl(phenyl)amino]phenyl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-({4-[methyl(phenyl)amino]phenyl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-methyl-8-{4-[methyl(phenyl)amino]benzyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1228472
• LogD (pH = 7.4): 2.799969
• Log P: 4.2069616
• 摩尔折射率: 145.4017 cm^3
• 极化性: 55.911903 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.84
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6